USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -120:sc= -2.69! USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.27 F(o=-2.7,f=-0.27) USER MOD Single : A 15 HIS : no HD1:sc=-0.00794 X(o=-0.0079,f=-0.012) USER MOD Single : A 17 SER OG : rot -54:sc= 0.411 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 154:sc= -0.259 (180deg=-0.995) USER MOD Single : A 24 LYS NZ :NH3+ -167:sc= -0.0377 (180deg=-0.208) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.192 -7.577 3.155 1.00 0.00 N ATOM 2 CA ASP A 1 -7.097 -7.335 1.692 1.00 0.00 C ATOM 3 C ASP A 1 -8.369 -6.672 1.165 1.00 0.00 C ATOM 4 O ASP A 1 -8.946 -7.109 0.170 1.00 0.00 O ATOM 5 CB ASP A 1 -6.862 -8.678 0.993 1.00 0.00 C ATOM 6 CG ASP A 1 -6.578 -8.526 -0.491 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.530 -7.375 -0.975 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.399 -9.561 -1.168 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.317 -8.028 3.490 1.00 0.00 H new ATOM 0 H2 ASP A 1 -7.326 -6.671 3.649 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.000 -8.201 3.352 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.267 -6.659 1.487 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.024 -9.188 1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.739 -9.311 1.128 1.00 0.00 H new ATOM 15 N THR A 2 -8.799 -5.613 1.845 1.00 0.00 N ATOM 16 CA THR A 2 -10.001 -4.886 1.450 1.00 0.00 C ATOM 17 C THR A 2 -9.840 -4.267 0.064 1.00 0.00 C ATOM 18 O THR A 2 -8.795 -3.703 -0.259 1.00 0.00 O ATOM 19 CB THR A 2 -10.348 -3.781 2.464 1.00 0.00 C ATOM 20 OG1 THR A 2 -9.242 -2.887 2.608 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.700 -4.379 3.818 1.00 0.00 C ATOM 0 H THR A 2 -8.333 -5.239 2.672 1.00 0.00 H new ATOM 0 HA THR A 2 -10.816 -5.610 1.425 1.00 0.00 H new ATOM 0 HB THR A 2 -11.213 -3.234 2.090 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.941 -2.886 3.541 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.941 -3.579 4.518 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.560 -5.040 3.711 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.851 -4.948 4.196 1.00 0.00 H new ATOM 29 N HIS A 3 -10.881 -4.393 -0.754 1.00 0.00 N ATOM 30 CA HIS A 3 -10.863 -3.863 -2.114 1.00 0.00 C ATOM 31 C HIS A 3 -10.969 -2.337 -2.145 1.00 0.00 C ATOM 32 O HIS A 3 -10.526 -1.702 -3.103 1.00 0.00 O ATOM 33 CB HIS A 3 -11.991 -4.487 -2.946 1.00 0.00 C ATOM 34 CG HIS A 3 -13.365 -4.321 -2.363 1.00 0.00 C ATOM 35 ND1 HIS A 3 -13.785 -3.742 -1.211 1.00 0.00 N flip ATOM 36 CD2 HIS A 3 -14.503 -4.790 -2.987 1.00 0.00 C flip ATOM 37 CE1 HIS A 3 -15.152 -3.873 -1.163 1.00 0.00 C flip ATOM 38 NE2 HIS A 3 -15.560 -4.506 -2.246 1.00 0.00 N flip ATOM 0 H HIS A 3 -11.751 -4.859 -0.497 1.00 0.00 H new ATOM 0 HA HIS A 3 -9.900 -4.131 -2.549 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -11.978 -4.044 -3.942 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -11.789 -5.551 -3.068 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -14.526 -5.309 -3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.789 -3.516 -0.368 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -16.527 -4.737 -2.473 1.00 0.00 H new ATOM 47 N PHE A 4 -11.572 -1.750 -1.113 1.00 0.00 N ATOM 48 CA PHE A 4 -11.740 -0.298 -1.061 1.00 0.00 C ATOM 49 C PHE A 4 -11.322 0.277 0.299 1.00 0.00 C ATOM 50 O PHE A 4 -12.135 0.879 1.002 1.00 0.00 O ATOM 51 CB PHE A 4 -13.199 0.066 -1.362 1.00 0.00 C ATOM 52 CG PHE A 4 -13.446 1.544 -1.498 1.00 0.00 C ATOM 53 CD1 PHE A 4 -12.639 2.326 -2.312 1.00 0.00 C ATOM 54 CD2 PHE A 4 -14.485 2.150 -0.812 1.00 0.00 C ATOM 55 CE1 PHE A 4 -12.867 3.683 -2.437 1.00 0.00 C ATOM 56 CE2 PHE A 4 -14.717 3.506 -0.933 1.00 0.00 C ATOM 57 CZ PHE A 4 -13.907 4.274 -1.747 1.00 0.00 C ATOM 0 H PHE A 4 -11.949 -2.251 -0.309 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.089 0.142 -1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.503 -0.429 -2.284 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.832 -0.326 -0.566 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -11.824 1.869 -2.854 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -15.122 1.555 -0.174 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -12.232 4.281 -3.074 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -15.531 3.966 -0.392 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.087 5.335 -1.844 1.00 0.00 H new ATOM 67 N PRO A 5 -10.045 0.104 0.690 1.00 0.00 N ATOM 68 CA PRO A 5 -9.537 0.619 1.965 1.00 0.00 C ATOM 69 C PRO A 5 -9.250 2.118 1.912 1.00 0.00 C ATOM 70 O PRO A 5 -9.891 2.857 1.165 1.00 0.00 O ATOM 71 CB PRO A 5 -8.239 -0.162 2.160 1.00 0.00 C ATOM 72 CG PRO A 5 -7.765 -0.463 0.778 1.00 0.00 C ATOM 73 CD PRO A 5 -8.997 -0.596 -0.079 1.00 0.00 C ATOM 0 HA PRO A 5 -10.257 0.495 2.774 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.504 0.424 2.712 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.409 -1.077 2.728 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.119 0.333 0.408 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.180 -1.382 0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.852 -0.143 -1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.256 -1.642 -0.246 1.00 0.00 H new ATOM 81 N ILE A 6 -8.268 2.554 2.697 1.00 0.00 N ATOM 82 CA ILE A 6 -7.872 3.955 2.732 1.00 0.00 C ATOM 83 C ILE A 6 -6.642 4.173 1.860 1.00 0.00 C ATOM 84 O ILE A 6 -6.485 5.218 1.227 1.00 0.00 O ATOM 85 CB ILE A 6 -7.591 4.430 4.171 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.633 3.463 4.875 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.897 4.561 4.944 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.371 3.811 6.327 1.00 0.00 C ATOM 0 H ILE A 6 -7.730 1.951 3.320 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.701 4.545 2.342 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.115 5.410 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.044 2.455 4.821 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.685 3.450 4.337 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.687 4.897 5.959 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.542 5.286 4.448 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.398 3.594 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.684 3.082 6.758 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.930 4.806 6.389 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.310 3.796 6.880 1.00 0.00 H new ATOM 100 N CYS A 7 -5.785 3.156 1.822 1.00 0.00 N ATOM 101 CA CYS A 7 -4.569 3.187 1.017 1.00 0.00 C ATOM 102 C CYS A 7 -3.637 4.325 1.428 1.00 0.00 C ATOM 103 O CYS A 7 -3.244 5.147 0.598 1.00 0.00 O ATOM 104 CB CYS A 7 -4.922 3.307 -0.468 1.00 0.00 C ATOM 105 SG CYS A 7 -3.515 3.014 -1.586 1.00 0.00 S ATOM 0 H CYS A 7 -5.914 2.291 2.347 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.039 2.250 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.714 2.595 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.323 4.303 -0.657 1.00 0.00 H new ATOM 110 N ILE A 8 -3.275 4.362 2.707 1.00 0.00 N ATOM 111 CA ILE A 8 -2.376 5.395 3.215 1.00 0.00 C ATOM 112 C ILE A 8 -1.044 5.359 2.478 1.00 0.00 C ATOM 113 O ILE A 8 -0.579 4.296 2.070 1.00 0.00 O ATOM 114 CB ILE A 8 -2.112 5.232 4.726 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.318 3.952 5.000 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.425 5.218 5.487 1.00 0.00 C ATOM 117 CD1 ILE A 8 -0.992 3.734 6.462 1.00 0.00 C ATOM 0 H ILE A 8 -3.589 3.692 3.409 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.869 6.353 3.046 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.519 6.080 5.069 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.887 3.098 4.633 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.389 3.984 4.431 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.227 5.102 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.955 6.155 5.316 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.038 4.386 5.140 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.429 2.808 6.575 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.395 4.569 6.830 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.917 3.669 7.035 1.00 0.00 H new ATOM 129 N PHE A 9 -0.433 6.523 2.308 1.00 0.00 N ATOM 130 CA PHE A 9 0.848 6.609 1.620 1.00 0.00 C ATOM 131 C PHE A 9 1.900 5.774 2.350 1.00 0.00 C ATOM 132 O PHE A 9 2.320 6.118 3.455 1.00 0.00 O ATOM 133 CB PHE A 9 1.303 8.069 1.529 1.00 0.00 C ATOM 134 CG PHE A 9 2.551 8.275 0.716 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.690 7.690 -0.534 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.585 9.062 1.199 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.835 7.884 -1.284 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.732 9.260 0.455 1.00 0.00 C ATOM 139 CZ PHE A 9 4.857 8.671 -0.788 1.00 0.00 C ATOM 0 H PHE A 9 -0.801 7.416 2.635 1.00 0.00 H new ATOM 0 HA PHE A 9 0.728 6.215 0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.498 8.663 1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.472 8.449 2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.894 7.075 -0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.493 9.526 2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.931 7.422 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.530 9.875 0.845 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.752 8.825 -1.372 1.00 0.00 H new ATOM 149 N CYS A 10 2.319 4.675 1.725 1.00 0.00 N ATOM 150 CA CYS A 10 3.317 3.789 2.309 1.00 0.00 C ATOM 151 C CYS A 10 4.594 3.797 1.478 1.00 0.00 C ATOM 152 O CYS A 10 4.569 4.150 0.305 1.00 0.00 O ATOM 153 CB CYS A 10 2.768 2.362 2.413 1.00 0.00 C ATOM 154 SG CYS A 10 1.716 2.053 3.871 1.00 0.00 S ATOM 0 H CYS A 10 1.979 4.378 0.810 1.00 0.00 H new ATOM 0 HA CYS A 10 3.551 4.151 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.192 2.143 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.606 1.666 2.433 1.00 0.00 H new ATOM 159 N CYS A 11 5.709 3.406 2.090 1.00 0.00 N ATOM 160 CA CYS A 11 6.990 3.368 1.387 1.00 0.00 C ATOM 161 C CYS A 11 7.642 1.993 1.497 1.00 0.00 C ATOM 162 O CYS A 11 7.802 1.457 2.595 1.00 0.00 O ATOM 163 CB CYS A 11 7.949 4.427 1.938 1.00 0.00 C ATOM 164 SG CYS A 11 7.575 6.143 1.441 1.00 0.00 S ATOM 0 H CYS A 11 5.753 3.112 3.066 1.00 0.00 H new ATOM 0 HA CYS A 11 6.786 3.579 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.942 4.371 3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.960 4.183 1.613 1.00 0.00 H new ATOM 169 N GLY A 12 8.038 1.436 0.354 1.00 0.00 N ATOM 170 CA GLY A 12 8.694 0.141 0.344 1.00 0.00 C ATOM 171 C GLY A 12 10.096 0.232 0.910 1.00 0.00 C ATOM 172 O GLY A 12 11.063 0.402 0.158 1.00 0.00 O ATOM 0 H GLY A 12 7.915 1.860 -0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.109 -0.570 0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.735 -0.241 -0.676 1.00 0.00 H new ATOM 176 N CYS A 13 10.183 0.156 2.238 1.00 0.00 N ATOM 177 CA CYS A 13 11.446 0.263 2.973 1.00 0.00 C ATOM 178 C CYS A 13 12.466 -0.795 2.629 1.00 0.00 C ATOM 179 O CYS A 13 13.473 -0.549 1.965 1.00 0.00 O ATOM 180 CB CYS A 13 11.194 0.130 4.490 1.00 0.00 C ATOM 181 SG CYS A 13 12.618 -0.578 5.435 1.00 0.00 S ATOM 0 H CYS A 13 9.372 0.017 2.841 1.00 0.00 H new ATOM 0 HA CYS A 13 11.842 1.237 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.956 1.114 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.318 -0.500 4.648 1.00 0.00 H new ATOM 186 N CYS A 14 12.236 -1.934 3.235 1.00 0.00 N ATOM 187 CA CYS A 14 13.137 -3.045 3.192 1.00 0.00 C ATOM 188 C CYS A 14 12.751 -4.097 2.159 1.00 0.00 C ATOM 189 O CYS A 14 13.600 -4.535 1.384 1.00 0.00 O ATOM 190 CB CYS A 14 13.157 -3.594 4.611 1.00 0.00 C ATOM 191 SG CYS A 14 12.153 -2.583 5.789 1.00 0.00 S ATOM 0 H CYS A 14 11.395 -2.112 3.784 1.00 0.00 H new ATOM 0 HA CYS A 14 14.129 -2.732 2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.779 -4.616 4.605 1.00 0.00 H new ATOM 0 HB3 CYS A 14 14.187 -3.637 4.964 1.00 0.00 H new ATOM 196 N HIS A 15 11.480 -4.493 2.132 1.00 0.00 N ATOM 197 CA HIS A 15 11.028 -5.479 1.155 1.00 0.00 C ATOM 198 C HIS A 15 11.343 -4.963 -0.245 1.00 0.00 C ATOM 199 O HIS A 15 12.460 -5.125 -0.738 1.00 0.00 O ATOM 200 CB HIS A 15 9.528 -5.744 1.309 1.00 0.00 C ATOM 201 CG HIS A 15 9.148 -6.273 2.658 1.00 0.00 C ATOM 202 ND1 HIS A 15 9.649 -7.449 3.175 1.00 0.00 N ATOM 203 CD2 HIS A 15 8.308 -5.779 3.599 1.00 0.00 C ATOM 204 CE1 HIS A 15 9.132 -7.657 4.373 1.00 0.00 C ATOM 205 NE2 HIS A 15 8.316 -6.658 4.653 1.00 0.00 N ATOM 0 H HIS A 15 10.756 -4.153 2.765 1.00 0.00 H new ATOM 0 HA HIS A 15 11.548 -6.422 1.321 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.983 -4.818 1.124 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.213 -6.457 0.547 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.738 -4.864 3.532 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.341 -8.501 5.014 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.778 -6.556 5.514 1.00 0.00 H new ATOM 214 N ARG A 16 10.378 -4.296 -0.864 1.00 0.00 N ATOM 215 CA ARG A 16 10.596 -3.707 -2.175 1.00 0.00 C ATOM 216 C ARG A 16 11.091 -2.277 -1.984 1.00 0.00 C ATOM 217 O ARG A 16 10.444 -1.493 -1.300 1.00 0.00 O ATOM 218 CB ARG A 16 9.314 -3.729 -3.025 1.00 0.00 C ATOM 219 CG ARG A 16 8.153 -2.930 -2.443 1.00 0.00 C ATOM 220 CD ARG A 16 7.495 -3.646 -1.274 1.00 0.00 C ATOM 221 NE ARG A 16 6.953 -4.946 -1.662 1.00 0.00 N ATOM 222 CZ ARG A 16 6.297 -5.750 -0.829 1.00 0.00 C ATOM 223 NH1 ARG A 16 6.102 -5.389 0.431 1.00 0.00 N ATOM 224 NH2 ARG A 16 5.833 -6.915 -1.260 1.00 0.00 N ATOM 0 H ARG A 16 9.444 -4.151 -0.481 1.00 0.00 H new ATOM 0 HA ARG A 16 11.342 -4.293 -2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.545 -3.340 -4.017 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.997 -4.764 -3.154 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.513 -1.955 -2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.411 -2.750 -3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.224 -3.781 -0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.694 -3.025 -0.873 1.00 0.00 H new ATOM 0 HE ARG A 16 7.085 -5.255 -2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.455 -4.492 0.765 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.599 -6.008 1.067 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.979 -7.195 -2.230 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.330 -7.531 -0.622 1.00 0.00 H new ATOM 238 N SER A 17 12.244 -1.948 -2.558 1.00 0.00 N ATOM 239 CA SER A 17 12.818 -0.606 -2.417 1.00 0.00 C ATOM 240 C SER A 17 12.048 0.417 -3.249 1.00 0.00 C ATOM 241 O SER A 17 12.618 1.086 -4.111 1.00 0.00 O ATOM 242 CB SER A 17 14.291 -0.614 -2.829 1.00 0.00 C ATOM 243 OG SER A 17 14.871 0.671 -2.677 1.00 0.00 O ATOM 0 H SER A 17 12.801 -2.587 -3.125 1.00 0.00 H new ATOM 0 HA SER A 17 12.740 -0.318 -1.369 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.837 -1.337 -2.223 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.380 -0.936 -3.867 1.00 0.00 H new ATOM 0 HG SER A 17 14.335 1.331 -3.164 1.00 0.00 H new ATOM 249 N LYS A 18 10.751 0.531 -2.989 1.00 0.00 N ATOM 250 CA LYS A 18 9.907 1.472 -3.720 1.00 0.00 C ATOM 251 C LYS A 18 8.745 1.964 -2.864 1.00 0.00 C ATOM 252 O LYS A 18 7.976 1.163 -2.335 1.00 0.00 O ATOM 253 CB LYS A 18 9.381 0.822 -5.002 1.00 0.00 C ATOM 254 CG LYS A 18 8.616 -0.472 -4.765 1.00 0.00 C ATOM 255 CD LYS A 18 8.175 -1.114 -6.073 1.00 0.00 C ATOM 256 CE LYS A 18 7.217 -0.221 -6.845 1.00 0.00 C ATOM 257 NZ LYS A 18 6.780 -0.850 -8.121 1.00 0.00 N ATOM 0 H LYS A 18 10.261 -0.014 -2.280 1.00 0.00 H new ATOM 0 HA LYS A 18 10.518 2.336 -3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.730 1.529 -5.516 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.221 0.620 -5.667 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.244 -1.170 -4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.742 -0.270 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.050 -1.325 -6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.694 -2.069 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.344 -0.006 -6.228 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.700 0.733 -7.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.128 -0.210 -8.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.610 -1.032 -8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.296 -1.748 -7.918 1.00 0.00 H new ATOM 271 N CYS A 19 8.604 3.280 -2.742 1.00 0.00 N ATOM 272 CA CYS A 19 7.513 3.848 -1.958 1.00 0.00 C ATOM 273 C CYS A 19 6.225 3.896 -2.779 1.00 0.00 C ATOM 274 O CYS A 19 6.239 4.271 -3.952 1.00 0.00 O ATOM 275 CB CYS A 19 7.870 5.250 -1.456 1.00 0.00 C ATOM 276 SG CYS A 19 6.618 5.960 -0.340 1.00 0.00 S ATOM 0 H CYS A 19 9.224 3.967 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 19 7.353 3.203 -1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.827 5.209 -0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.000 5.912 -2.312 1.00 0.00 H new ATOM 281 N GLY A 20 5.116 3.508 -2.156 1.00 0.00 N ATOM 282 CA GLY A 20 3.835 3.506 -2.841 1.00 0.00 C ATOM 283 C GLY A 20 2.658 3.419 -1.884 1.00 0.00 C ATOM 284 O GLY A 20 2.774 2.872 -0.786 1.00 0.00 O ATOM 0 H GLY A 20 5.082 3.194 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.746 4.413 -3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.799 2.664 -3.532 1.00 0.00 H new ATOM 288 N MET A 21 1.519 3.966 -2.293 1.00 0.00 N ATOM 289 CA MET A 21 0.327 3.943 -1.456 1.00 0.00 C ATOM 290 C MET A 21 -0.116 2.505 -1.195 1.00 0.00 C ATOM 291 O MET A 21 -0.526 1.794 -2.112 1.00 0.00 O ATOM 292 CB MET A 21 -0.811 4.731 -2.111 1.00 0.00 C ATOM 293 CG MET A 21 -0.490 6.200 -2.353 1.00 0.00 C ATOM 294 SD MET A 21 0.682 6.450 -3.702 1.00 0.00 S ATOM 295 CE MET A 21 -0.238 5.767 -5.078 1.00 0.00 C ATOM 0 H MET A 21 1.397 4.428 -3.194 1.00 0.00 H new ATOM 0 HA MET A 21 0.573 4.414 -0.504 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.062 4.263 -3.063 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.697 4.663 -1.479 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.412 6.736 -2.576 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.082 6.633 -1.439 1.00 0.00 H new ATOM 0 HE1 MET A 21 0.097 6.231 -6.006 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.071 4.691 -5.129 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.301 5.963 -4.938 1.00 0.00 H new ATOM 305 N CYS A 22 -0.025 2.086 0.064 1.00 0.00 N ATOM 306 CA CYS A 22 -0.410 0.733 0.460 1.00 0.00 C ATOM 307 C CYS A 22 -1.927 0.569 0.490 1.00 0.00 C ATOM 308 O CYS A 22 -2.551 0.669 1.546 1.00 0.00 O ATOM 309 CB CYS A 22 0.179 0.399 1.832 1.00 0.00 C ATOM 310 SG CYS A 22 -0.121 1.680 3.089 1.00 0.00 S ATOM 0 H CYS A 22 0.314 2.666 0.831 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.012 0.042 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.244 -0.544 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.254 0.248 1.729 1.00 0.00 H new ATOM 315 N CYS A 23 -2.514 0.314 -0.676 1.00 0.00 N ATOM 316 CA CYS A 23 -3.957 0.132 -0.782 1.00 0.00 C ATOM 317 C CYS A 23 -4.402 -1.172 -0.110 1.00 0.00 C ATOM 318 O CYS A 23 -4.249 -1.333 1.100 1.00 0.00 O ATOM 319 CB CYS A 23 -4.397 0.169 -2.250 1.00 0.00 C ATOM 320 SG CYS A 23 -4.280 1.814 -3.035 1.00 0.00 S ATOM 0 H CYS A 23 -2.012 0.229 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.441 0.956 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.787 -0.534 -2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.428 -0.178 -2.316 1.00 0.00 H new ATOM 325 N LYS A 24 -4.965 -2.092 -0.895 1.00 0.00 N ATOM 326 CA LYS A 24 -5.444 -3.369 -0.369 1.00 0.00 C ATOM 327 C LYS A 24 -4.361 -4.078 0.444 1.00 0.00 C ATOM 328 O LYS A 24 -4.652 -4.706 1.463 1.00 0.00 O ATOM 329 CB LYS A 24 -5.921 -4.275 -1.512 1.00 0.00 C ATOM 330 CG LYS A 24 -4.802 -4.835 -2.385 1.00 0.00 C ATOM 331 CD LYS A 24 -4.007 -3.738 -3.082 1.00 0.00 C ATOM 332 CE LYS A 24 -4.869 -2.946 -4.053 1.00 0.00 C ATOM 333 NZ LYS A 24 -5.419 -3.809 -5.136 1.00 0.00 N ATOM 0 H LYS A 24 -5.100 -1.975 -1.899 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.284 -3.160 0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.485 -5.106 -1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.609 -3.712 -2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.129 -5.433 -1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.228 -5.503 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.587 -3.064 -2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.169 -4.182 -3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.690 -2.476 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.277 -2.143 -4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.811 -3.211 -5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.660 -4.404 -5.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.170 -4.415 -4.749 1.00 0.00 H new ATOM 347 N THR A 25 -3.116 -3.980 -0.011 1.00 0.00 N ATOM 348 CA THR A 25 -1.999 -4.617 0.676 1.00 0.00 C ATOM 349 C THR A 25 -1.856 -4.092 2.102 1.00 0.00 C ATOM 350 O THR A 25 -1.307 -4.828 2.948 1.00 0.00 O ATOM 351 CB THR A 25 -0.675 -4.394 -0.074 1.00 0.00 C ATOM 352 OG1 THR A 25 -0.394 -2.991 -0.170 1.00 0.00 O ATOM 353 CG2 THR A 25 -0.736 -5.001 -1.468 1.00 0.00 C ATOM 354 OXT THR A 25 -2.293 -2.951 2.358 1.00 0.00 O ATOM 0 H THR A 25 -2.856 -3.466 -0.852 1.00 0.00 H new ATOM 0 HA THR A 25 -2.216 -5.685 0.704 1.00 0.00 H new ATOM 0 HB THR A 25 0.121 -4.885 0.486 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.452 -2.859 -0.647 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.211 -4.831 -1.980 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.920 -6.073 -1.391 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.543 -4.534 -2.033 1.00 0.00 H new TER 362 THR A 25